In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0502AH03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1956.055477
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
FQLQVTMINQJDFT-QDMMRFSISA-N
InChi (Click to copy)
InChI=1S/C90H161N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(103)93-49(50(102)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-120-85-74(117)69(112)77(54(41-97)127-85)130-89-75(118)70(113)78(55(42-98)128-89)131-90-76(119)82(64(107)53(40-96)125-90)135-84-59(91-47(4)100)80(133-88-73(116)68(111)63(106)52(39-95)124-88)65(108)57(129-84)45-121-83-60(92-48(5)101)81(134-86-71(114)66(109)61(104)46(3)122-86)79(56(43-99)126-83)132-87-72(115)67(110)62(105)51(38-94)123-87/h34,36,46,49-57,59-90,94-99,102,104-119H,6-33,35,37-45H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b36-34+/t46?,49-,50+,51?,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65-,66?,67-,68-,69+,70+,71-,72?,73?,74?,75?,76?,77+,78-,79+,80+,81+,82-,83+,84-,85+,86+,87-,88-,89-,90?/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C(CO)O[C@H](OCC3O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)O[C@@H]4C(CO)O[C@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C(O)[C@@H]4O)C(NC(C)=O)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O)C4O)[C@@H]3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
8
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1858.30
Topological Polar Surface Area
716.83
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
9.34
Molar Refractivity
492.30